SIMILAR PATTERNS OF AMINO ACIDS FOR 4DFU_A_KANA401_1

List of similar pattern of amino acids derived from ASSAM search

Hit pattern: 3D amino acid arrangements similar to known drug binding site
Query pattern: Residues from known binding site for annotated drug that match the hit pattern

(Click link on the last column to view superposed patterns of amino acids in NGL viewer)
(Note that only 3-12 residue patterns can be used for ASSAM searches)
Filter list by:
Hit Macromolecule/
Organism		 Pfam Res. Interface HETATM RMSD Dali Z-score Seq. Identity (%) View Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2cfm THERMOSTABLE DNA
LIGASE

(Pyrococcus
furiosus) 		PF01068
(DNA_ligase_A_M)
PF04675
(DNA_ligase_A_N)
PF04679
(DNA_ligase_A_C) 		5 ASP A 429
ASP A 533
ASP A 540
GLU A 299
LYS A 422
 None
None
None
AMP  A1563 ( 3.0A)
None
 1.49A 4dfuA-2cfmA:
0.0		 4dfuA-2cfmA:
21.12
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2e8y AMYX PROTEIN

(Bacillus
subtilis) 		PF00128
(Alpha-amylase)
PF02922
(CBM_48) 		5 SER A 523
ASP A 525
ASP A 465
GLU A 269
GLU A 219
 None
 1.21A 4dfuA-2e8yA:
0.1		 4dfuA-2e8yA:
18.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2oae DIPEPTIDYL PEPTIDASE
4

(Rattus
norvegicus) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		5 ASP A 740
GLU A 203
GLU A 202
GLU A 204
TYR A 236
 None
AIL  A 901 (-3.8A)
None
AIL  A 901 (-2.9A)
None
 1.50A 4dfuA-2oaeA:
2.3		 4dfuA-2oaeA:
18.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2pqd 3-PHOSPHOSHIKIMATE
1-CARBOXYVINYLTRANSF
ERASE

(Agrobacterium
sp.) 		PF00275
(EPSP_synthase) 		5 SER A  29
ASP A  27
ASP A 326
GLU A 299
GLU A 204
 GG9  A 501 (-2.6A)
None
GG9  A 501 (-2.6A)
None
None
 1.46A 4dfuA-2pqdA:
0.1		 4dfuA-2pqdA:
20.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2qpx PREDICTED
METAL-DEPENDENT
HYDROLASE OF THE
TIM-BARREL FOLD

(Lactobacillus
paracasei) 		PF04909
(Amidohydro_2) 		5 ASP A 284
SER A 286
ASP A 317
HIS A 263
TYR A 367
 None
None
ZN  A 376 (-2.6A)
ZN  A 377 (-3.1A)
None
 1.33A 4dfuA-2qpxA:
undetectable		 4dfuA-2qpxA:
18.88
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3a24 ALPHA-GALACTOSIDASE

(Bacteroides
thetaiotaomicron) 		PF10566
(Glyco_hydro_97)
PF14508
(GH97_N)
PF14509
(GH97_C) 		5 ASP A 418
SER A 172
GLU A 464
GLU A 470
GLU A 174
 None
None
CA  A1268 (-2.4A)
CA  A1268 (-2.8A)
CA  A1268 (-3.0A)
 1.05A 4dfuA-3a24A:
0.0		 4dfuA-3a24A:
18.89
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ham AMINOGLYCOSIDE
PHOSPHOTRANSFERASE

(Enterococcus
faecium) 		PF01636
(APH) 		5 ASP A 192
SER A 194
ASP A 213
TRP A 265
TYR A 272
 LLL  A 500 (-2.8A)
LLL  A 500 (-3.3A)
LLL  A 500 (-3.5A)
LLL  A 500 (-3.8A)
LLL  A 500 ( 4.7A)
 1.37A 4dfuA-3hamA:
32.8		 4dfuA-3hamA:
33.43
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3n4t APH(2'')-ID

(Enterococcus
casseliflavus) 		PF01636
(APH) 		6 ASP A 197
ASP A 220
GLU A 239
LYS A 267
TRP A 271
TYR A 278
 None
 1.42A 4dfuA-3n4tA:
43.0		 4dfuA-3n4tA:
93.48
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3n4t APH(2'')-ID

(Enterococcus
casseliflavus) 		PF01636
(APH) 		7 ASP A 197
SER A 199
HIS A 202
ASP A 220
GLU A 239
LYS A 267
TRP A 271
 None
 0.83A 4dfuA-3n4tA:
43.0		 4dfuA-3n4tA:
93.48
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3pco PHENYLALANYL-TRNA
SYNTHETASE, ALPHA
SUBUNIT
PHENYLALANYL-TRNA
SYNTHETASE, BETA
CHAIN

(Escherichia
coli) 		PF01409
(tRNA-synt_2d)
PF01588
(tRNA_bind)
PF02912
(Phe_tRNA-synt_N)
PF03147
(FDX-ACB)
PF03483
(B3_4)
PF03484
(B5) 		5 ASP B 168
ASP B 178
GLU B 463
GLU B 464
GLU A 252
 None
 1.30A 4dfuA-3pcoB:
undetectable		 4dfuA-3pcoB:
16.90
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4h1s 5'-NUCLEOTIDASE

(Homo sapiens) 		PF00149
(Metallophos)
PF02872
(5_nucleotid_C) 		5 ASP A  85
HIS A 118
ASP A  36
GLU A 180
GLU A 196
 ZN  A 602 (-2.8A)
PO4  A 604 (-3.8A)
ZN  A 603 (-3.1A)
None
None
 1.35A 4dfuA-4h1sA:
undetectable		 4dfuA-4h1sA:
20.61
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4z31 ROQUIN-2

(Homo sapiens) 		no annotation 5 SER A 301
ASP A 307
HIS A 310
ASP A 281
TRP A 181
 None
 1.46A 4dfuA-4z31A:
0.0		 4dfuA-4z31A:
19.67
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5f5f ROQUIN-1

(Mus musculus) 		no annotation 5 SER A 304
ASP A 310
HIS A 313
ASP A 284
TRP A 184
 None
 1.50A 4dfuA-5f5fA:
undetectable		 4dfuA-5f5fA:
20.12
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5tnv AP ENDONUCLEASE,
FAMILY PROTEIN 2

(Mycolicibacterium
smegmatis) 		PF01261
(AP_endonuc_2) 		5 SER A  84
ASP A  50
GLU A 173
GLU A 280
TYR A 273
 None
None
MG  A 401 (-2.7A)
MG  A 401 (-2.6A)
None
 1.45A 4dfuA-5tnvA:
0.2		 4dfuA-5tnvA:
24.18
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ug1 ACYLTRANSFERASE

(Streptococcus
pneumoniae) 		no annotation 5 ASP A 568
ASP A 437
GLU A 520
GLU A 532
TYR A 586
 None
03S  A 701 (-4.0A)
None
None
None
 1.45A 4dfuA-5ug1A:
undetectable		 4dfuA-5ug1A:
19.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5wze AMINOPEPTIDASE P

(Pseudomonas
aeruginosa) 		no annotation 5 ASP A  47
SER A  48
ASP A 359
GLU A 264
TYR A  34
 None
 1.40A 4dfuA-5wzeA:
0.6		 4dfuA-5wzeA:
11.64
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6cey BIFUNCTIONAL AAC/APH

(Staphylococcus
aureus) 		no annotation 6 ASP A 374
SER A 376
HIS A 379
ASP A 396
GLU A 411
GLU A 416
 GNP  A 500 (-4.6A)
None
MG  A 700 ( 3.2A)
MG  A 702 ( 4.8A)
None
None
 0.53A 4dfuA-6ceyA:
31.3		 4dfuA-6ceyA:
13.65
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6cey BIFUNCTIONAL AAC/APH

(Staphylococcus
aureus) 		no annotation 5 SER A 376
HIS A 379
GLU A 411
GLU A 415
GLU A 416
 None
MG  A 700 ( 3.2A)
None
None
None
 0.79A 4dfuA-6ceyA:
31.3		 4dfuA-6ceyA:
13.65